Data quality metrics extracted from 5ew7.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": "d50b3811b556c9babca57894498813e1",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 41.134,
    "b": 47.659,
    "c": 59.495,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91967],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.750],
    "number_observations": 70731,
    "number_observations_unique": 12281,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.049
      },
      {
        "type": "R(meas)",
        "value": 0.053
      },
      {
        "type": "R(pim)",
        "value": 0.023
      },
      {
        "type": "I/SigI",
        "value": 9.700
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 5.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.780,1.750],
      "number_observations_unique": 588,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.982
        },
        {
          "type": "R(meas)",
          "value": 0.771
        },
        {
          "type": "R(pim)",
          "value": 0.506
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.760
        }
      ]
    },
    {
      "resolution_limits": [1.810,1.780],
      "number_observations_unique": 616,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.701
        },
        {
          "type": "R(meas)",
          "value": 0.680
        },
        {
          "type": "R(pim)",
          "value": 0.457
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.753
        }
      ]
    },
    {
      "resolution_limits": [1.850,1.810],
      "number_observations_unique": 585,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.618
        },
        {
          "type": "R(meas)",
          "value": 0.545
        },
        {
          "type": "R(pim)",
          "value": 0.318
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.824
        }
      ]
    },
    {
      "resolution_limits": [1.890,1.850],
      "number_observations_unique": 593,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.496
        },
        {
          "type": "R(meas)",
          "value": 0.456
        },
        {
          "type": "R(pim)",
          "value": 0.281
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.800
        }
      ]
    },
    {
      "resolution_limits": [1.930,1.890],
      "number_observations_unique": 614,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.415
        },
        {
          "type": "R(meas)",
          "value": 0.334
        },
        {
          "type": "R(pim)",
          "value": 0.223
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.871
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.930],
      "number_observations_unique": 605,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.304
        },
        {
          "type": "R(meas)",
          "value": 0.285
        },
        {
          "type": "R(pim)",
          "value": 0.188
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.913
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.970],
      "number_observations_unique": 595,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.260
        },
        {
          "type": "R(meas)",
          "value": 0.224
        },
        {
          "type": "R(pim)",
          "value": 0.136
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.960
        }
      ]
    },
    {
      "resolution_limits": [2.070,2.020],
      "number_observations_unique": 619,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.204
        },
        {
          "type": "R(meas)",
          "value": 0.176
        },
        {
          "type": "R(pim)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.070],
      "number_observations_unique": 595,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "R(meas)",
          "value": 0.154
        },
        {
          "type": "R(pim)",
          "value": 0.091
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.140],
      "number_observations_unique": 610,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.112
        },
        {
          "type": "R(pim)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [2.280,2.200],
      "number_observations_unique": 616,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "R(meas)",
          "value": 0.097
        },
        {
          "type": "R(pim)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.280],
      "number_observations_unique": 602,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.380],
      "number_observations_unique": 612,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.480],
      "number_observations_unique": 613,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.610],
      "number_observations_unique": 621,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.780],
      "number_observations_unique": 618,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.290,2.990],
      "number_observations_unique": 623,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.023
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.770,3.290],
      "number_observations_unique": 630,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "R(meas)",
          "value": 0.022
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.750,3.770],
      "number_observations_unique": 644,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(pim)",
          "value": 0.009
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.750],
      "number_observations_unique": 682,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.010
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 1.810
High resolution limit [Å] 1.750 4.750 1.780
R(merge) 0.0490 - 0.7010
R(meas) 0.0530 - 0.6800
R(pim) 0.0230 0.0100 0.4570
CC(1/2) - 0.999 0.753
Completeness [%] 99.9 97.7 100.0
Multiplicity 5.8 5.2 5.6


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-4.750 - - 0.0100 0.999 97.7 5.2
4.750-3.770 0.0200 - 0.0090 1.000 99.8 5.5
3.770-3.290 0.0210 0.0220 0.0160 0.999 100.0 5.7
3.290-2.990 0.0370 0.0230 0.0230 0.998 100.0 5.8
2.990-2.780 0.0520 0.0400 0.0260 0.996 100.0 5.8
2.780-2.610 0.0560 0.0570 0.0270 0.996 100.0 5.9
2.610-2.480 0.0610 0.0620 0.0300 0.996 100.0 5.9
2.480-2.380 0.0680 0.0670 0.0400 0.994 100.0 5.9
2.380-2.280 0.0880 0.0740 0.0460 0.991 100.0 5.9
2.280-2.200 0.1020 0.0970 0.0630 0.988 100.0 5.9
2.200-2.140 0.1400 0.1120 0.0720 0.986 100.0 5.9
2.140-2.070 0.1600 0.1540 0.0910 0.978 100.0 5.9
2.070-2.020 0.2040 0.1760 0.1180 0.968 100.0 5.9
2.020-1.970 0.2600 0.2240 0.1360 0.960 100.0 5.9
1.970-1.930 0.3040 0.2850 0.1880 0.913 100.0 5.8
1.930-1.890 0.4150 0.3340 0.2230 0.871 100.0 5.9
1.890-1.850 0.4960 0.4560 0.2810 0.800 100.0 5.8
1.850-1.810 0.6180 0.5450 0.3180 0.824 100.0 5.8
1.810-1.780 0.7010 0.6800 0.4570 0.753 100.0 5.6
1.780-1.750 0.9820 0.7710 0.5060 0.760 100.0 5.3