Data quality metrics extracted from 7mpw.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": "f3ee0443e6e450ec7f0cbe9b7dcf4a1e",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 36.23,
    "b": 52.40,
    "c": 61.16,
    "alpha": 107.42,
    "beta": 96.58,
    "gamma": 101.96
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [57.300,3.000],
    "number_observations": 31090,
    "number_observations_unique": 8055,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.093
      },
      {
        "type": "R(meas)",
        "value": 0.108
      },
      {
        "type": "I/SigI",
        "value": 12.300
      },
      {
        "type": "Completeness",
        "value": 97.100
      },
      {
        "type": "Redundancy",
        "value": 3.860
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.080,3.000],
      "number_observations": 2162,
      "number_observations_unique": 587,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.602
        },
        {
          "type": "R(meas)",
          "value": 0.702
        },
        {
          "type": "I/SigI",
          "value": 2.320
        },
        {
          "type": "Completeness",
          "value": 90.400
        },
        {
          "type": "Redundancy",
          "value": 3.683
        },
        {
          "type": "CC(1/2)",
          "value": 0.849
        }
      ]
    },
    {
      "resolution_limits": [3.160,3.080],
      "number_observations": 2196,
      "number_observations_unique": 564,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.532
        },
        {
          "type": "R(meas)",
          "value": 0.617
        },
        {
          "type": "I/SigI",
          "value": 2.830
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 3.894
        },
        {
          "type": "CC(1/2)",
          "value": 0.874
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.160],
      "number_observations": 2252,
      "number_observations_unique": 575,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.395
        },
        {
          "type": "R(meas)",
          "value": 0.457
        },
        {
          "type": "I/SigI",
          "value": 3.740
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 3.917
        },
        {
          "type": "CC(1/2)",
          "value": 0.925
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.250],
      "number_observations": 2117,
      "number_observations_unique": 544,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.314
        },
        {
          "type": "R(meas)",
          "value": 0.364
        },
        {
          "type": "I/SigI",
          "value": 4.590
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 3.892
        },
        {
          "type": "CC(1/2)",
          "value": 0.958
        }
      ]
    },
    {
      "resolution_limits": [3.460,3.350],
      "number_observations": 1986,
      "number_observations_unique": 509,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.238
        },
        {
          "type": "R(meas)",
          "value": 0.276
        },
        {
          "type": "I/SigI",
          "value": 6.010
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 3.902
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.460],
      "number_observations": 2116,
      "number_observations_unique": 544,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "R(meas)",
          "value": 0.197
        },
        {
          "type": "I/SigI",
          "value": 8.040
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.890
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [3.720,3.590],
      "number_observations": 1892,
      "number_observations_unique": 486,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "R(meas)",
          "value": 0.168
        },
        {
          "type": "I/SigI",
          "value": 9.150
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 3.893
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.720],
      "number_observations": 1809,
      "number_observations_unique": 464,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "R(meas)",
          "value": 0.173
        },
        {
          "type": "I/SigI",
          "value": 9.050
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 3.899
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [4.050,3.870],
      "number_observations": 1857,
      "number_observations_unique": 477,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "R(meas)",
          "value": 0.137
        },
        {
          "type": "I/SigI",
          "value": 11.330
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 3.893
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [4.240,4.050],
      "number_observations": 1625,
      "number_observations_unique": 419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 15.250
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.878
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.470,4.240],
      "number_observations": 1656,
      "number_observations_unique": 427,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 19.260
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 3.878
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.740,4.470],
      "number_observations": 1531,
      "number_observations_unique": 396,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 20.820
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 3.866
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [5.070,4.740],
      "number_observations": 1409,
      "number_observations_unique": 362,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 19.490
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.892
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [5.480,5.070],
      "number_observations": 1303,
      "number_observations_unique": 342,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 18.950
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 3.810
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [6.000,5.480],
      "number_observations": 1286,
      "number_observations_unique": 333,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 13.480
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.862
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [6.710,6.000],
      "number_observations": 1125,
      "number_observations_unique": 291,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 18.180
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 3.866
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [7.750,6.710],
      "number_observations": 996,
      "number_observations_unique": 260,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 24.380
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.831
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [9.490,7.750],
      "number_observations": 809,
      "number_observations_unique": 217,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 35.950
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.728
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [13.420,9.490],
      "number_observations": 646,
      "number_observations_unique": 169,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 37.590
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.822
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [57.300,13.420],
      "number_observations": 317,
      "number_observations_unique": 89,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 37.030
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 3.562
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 57.300 57.300 3.160
High resolution limit [Å] 3.000 13.420 3.080
R(merge) 0.0930 0.0270 0.5320
R(meas) 0.1080 0.0320 0.6170
CC(1/2) 0.998 0.999 0.874
Completeness [%] 97.1 97.8 97.4
Multiplicity 3.9 3.6 3.9


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
57.300-13.420 0.0270 0.0320 0.999 97.8 3.6
13.420-9.490 0.0290 0.0340 1.000 98.8 3.8
9.490-7.750 0.0270 0.0320 0.999 98.6 3.7
7.750-6.710 0.0450 0.0520 0.998 98.9 3.8
6.710-6.000 0.0660 0.0770 0.996 98.3 3.9
6.000-5.480 0.0940 0.1090 0.993 98.8 3.9
5.480-5.070 0.0620 0.0720 0.996 98.3 3.8
5.070-4.740 0.0630 0.0730 0.996 99.2 3.9
4.740-4.470 0.0580 0.0680 0.997 97.3 3.9
4.470-4.240 0.0620 0.0710 0.997 97.0 3.9
4.240-4.050 0.0720 0.0840 0.998 98.8 3.9
4.050-3.870 0.1180 0.1370 0.990 97.3 3.9
3.870-3.720 0.1490 0.1730 0.989 97.7 3.9
3.720-3.590 0.1450 0.1680 0.990 96.4 3.9
3.590-3.460 0.1700 0.1970 0.984 98.6 3.9
3.460-3.350 0.2380 0.2760 0.970 96.6 3.9
3.350-3.250 0.3140 0.3640 0.958 96.8 3.9
3.250-3.160 0.3950 0.4570 0.925 96.5 3.9
3.160-3.080 0.5320 0.6170 0.874 97.4 3.9
3.080-3.000 0.6020 0.7020 0.849 90.4 3.7