Data quality metrics extracted from 7q6j.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "da88ff3980f0b0b8873299e26842ce5f",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 72.71,
    "b": 115.88,
    "c": 116.18,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.380,2.200],
    "number_observations": 328536,
    "number_observations_unique": 50431,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.072
      },
      {
        "type": "R(meas)",
        "value": 0.079
      },
      {
        "type": "I/SigI",
        "value": 14.780
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 6.515
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.260,2.200],
      "number_observations": 24288,
      "number_observations_unique": 3647,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.602
        },
        {
          "type": "R(meas)",
          "value": 1.738
        },
        {
          "type": "I/SigI",
          "value": 1.430
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 6.660
        },
        {
          "type": "CC(1/2)",
          "value": 0.750
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.260],
      "number_observations": 24506,
      "number_observations_unique": 3599,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.391
        },
        {
          "type": "R(meas)",
          "value": 1.506
        },
        {
          "type": "I/SigI",
          "value": 1.750
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 6.809
        },
        {
          "type": "CC(1/2)",
          "value": 0.801
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.320],
      "number_observations": 23618,
      "number_observations_unique": 3475,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.964
        },
        {
          "type": "R(meas)",
          "value": 1.045
        },
        {
          "type": "I/SigI",
          "value": 2.440
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.797
        },
        {
          "type": "CC(1/2)",
          "value": 0.865
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.390],
      "number_observations": 22711,
      "number_observations_unique": 3390,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.801
        },
        {
          "type": "R(meas)",
          "value": 0.869
        },
        {
          "type": "I/SigI",
          "value": 2.990
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.699
        },
        {
          "type": "CC(1/2)",
          "value": 0.899
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.460],
      "number_observations": 20947,
      "number_observations_unique": 3302,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.647
        },
        {
          "type": "R(meas)",
          "value": 0.705
        },
        {
          "type": "I/SigI",
          "value": 3.660
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.344
        },
        {
          "type": "CC(1/2)",
          "value": 0.924
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.540],
      "number_observations": 21243,
      "number_observations_unique": 3203,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.499
        },
        {
          "type": "R(meas)",
          "value": 0.542
        },
        {
          "type": "I/SigI",
          "value": 4.760
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.632
        },
        {
          "type": "CC(1/2)",
          "value": 0.953
        }
      ]
    },
    {
      "resolution_limits": [2.730,2.630],
      "number_observations": 19846,
      "number_observations_unique": 3066,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.388
        },
        {
          "type": "R(meas)",
          "value": 0.422
        },
        {
          "type": "I/SigI",
          "value": 6.080
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.473
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.730],
      "number_observations": 20440,
      "number_observations_unique": 2973,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.267
        },
        {
          "type": "R(meas)",
          "value": 0.289
        },
        {
          "type": "I/SigI",
          "value": 8.260
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.875
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.840],
      "number_observations": 19612,
      "number_observations_unique": 2855,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.201
        },
        {
          "type": "R(meas)",
          "value": 0.217
        },
        {
          "type": "I/SigI",
          "value": 10.510
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.869
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [3.110,2.970],
      "number_observations": 18451,
      "number_observations_unique": 2734,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "R(meas)",
          "value": 0.156
        },
        {
          "type": "I/SigI",
          "value": 13.570
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.749
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.280,3.110],
      "number_observations": 16625,
      "number_observations_unique": 2608,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.110
        },
        {
          "type": "I/SigI",
          "value": 17.250
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.375
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.480,3.280],
      "number_observations": 15985,
      "number_observations_unique": 2469,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 21.620
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.474
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.720,3.480],
      "number_observations": 15264,
      "number_observations_unique": 2337,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 27.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.531
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.720],
      "number_observations": 14184,
      "number_observations_unique": 2182,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 30.290
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.400,4.020],
      "number_observations": 12520,
      "number_observations_unique": 2002,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 35.020
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.254
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.920,4.400],
      "number_observations": 10496,
      "number_observations_unique": 1827,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 36.040
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.745
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.680,4.920],
      "number_observations": 9564,
      "number_observations_unique": 1623,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 37.220
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.893
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [6.960,5.680],
      "number_observations": 8493,
      "number_observations_unique": 1394,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 41.150
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.093
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [9.840,6.960],
      "number_observations": 6150,
      "number_observations_unique": 1105,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 50.630
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.566
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [45.380,9.840],
      "number_observations": 3593,
      "number_observations_unique": 640,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 61.220
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 5.614
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):

  Overall InnerShell OuterShell
Low resolution limit [Å] 45.380 45.380 2.320
High resolution limit [Å] 2.200 9.840 2.260
R(merge) 0.0720 0.0200 1.3910
R(meas) 0.0790 0.0220 1.5060
CC(1/2) 0.999 0.999 0.801
Completeness [%] 99.8 98.5 99.5
Multiplicity 6.5 5.6 6.8


Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
45.380-9.840 0.0200 0.0220 0.999 98.5 5.6
9.840-6.960 0.0260 0.0280 0.999 99.7 5.6
6.960-5.680 0.0320 0.0350 0.999 99.8 7.1
5.680-4.920 0.0370 0.0400 0.998 99.8 5.9
4.920-4.400 0.0380 0.0420 0.998 99.8 5.7
4.400-4.020 0.0390 0.0420 0.999 99.9 6.3
4.020-3.720 0.0460 0.0500 0.999 100.0 6.5
3.720-3.480 0.0530 0.0570 0.999 100.0 6.5
3.480-3.280 0.0720 0.0780 0.998 99.9 6.5
3.280-3.110 0.1010 0.1100 0.997 99.9 6.4
3.110-2.970 0.1440 0.1560 0.994 100.0 6.7
2.970-2.840 0.2010 0.2170 0.990 100.0 6.9
2.840-2.730 0.2670 0.2890 0.982 99.8 6.9
2.730-2.630 0.3880 0.4220 0.966 99.8 6.5
2.630-2.540 0.4990 0.5420 0.953 99.9 6.6
2.540-2.460 0.6470 0.7050 0.924 100.0 6.3
2.460-2.390 0.8010 0.8690 0.899 99.9 6.7
2.390-2.320 0.9640 1.0450 0.865 99.9 6.8
2.320-2.260 1.3910 1.5060 0.801 99.5 6.8
2.260-2.200 1.6020 1.7380 0.750 99.1 6.7