Data quality metrics extracted from 4xdw.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": "0c67a9f8a9409f984bbfc18398915a57",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 104.267,
    "b": 60.901,
    "c": 119.050,
    "alpha": 90.00,
    "beta": 90.57,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.050],
    "number_observations": 496602,
    "number_observations_unique": 92155,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.118
      },
      {
        "type": "R(meas)",
        "value": 0.132
      },
      {
        "type": "R(pim)",
        "value": 0.057
      },
      {
        "type": "I/SigI",
        "value": 10.100
      },
      {
        "type": "Completeness",
        "value": 97.500
      },
      {
        "type": "Redundancy",
        "value": 5.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.120,2.050],
      "number_observations_unique": 9354,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.845
        },
        {
          "type": "R(meas)",
          "value": 0.934
        },
        {
          "type": "R(pim)",
          "value": 0.389
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.707
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.120],
      "number_observations_unique": 9300,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.612
        },
        {
          "type": "R(meas)",
          "value": 0.676
        },
        {
          "type": "R(pim)",
          "value": 0.282
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.803
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.210],
      "number_observations_unique": 9325,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.517
        },
        {
          "type": "R(meas)",
          "value": 0.571
        },
        {
          "type": "R(pim)",
          "value": 0.238
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.868
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.310],
      "number_observations_unique": 9323,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.375
        },
        {
          "type": "R(meas)",
          "value": 0.415
        },
        {
          "type": "R(pim)",
          "value": 0.173
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.920
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.430],
      "number_observations_unique": 9230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.316
        },
        {
          "type": "R(meas)",
          "value": 0.349
        },
        {
          "type": "R(pim)",
          "value": 0.146
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.948
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.580],
      "number_observations_unique": 9200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "R(meas)",
          "value": 0.262
        },
        {
          "type": "R(pim)",
          "value": 0.110
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.960
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.780],
      "number_observations_unique": 9043,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "R(meas)",
          "value": 0.190
        },
        {
          "type": "R(pim)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [3.510,3.060],
      "number_observations_unique": 8938,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "R(meas)",
          "value": 0.131
        },
        {
          "type": "R(pim)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 94.500
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [4.420,3.510],
      "number_observations_unique": 8977,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.098
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.420],
      "number_observations_unique": 9465,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.210
High resolution limit [Å] 2.050 4.420 2.120
R(merge) 0.1180 0.0640 0.6120
R(meas) 0.1320 0.0720 0.6760
R(pim) 0.0570 0.0310 0.2820
CC(1/2) - 0.996 0.803
Completeness [%] 97.5 97.3 99.4
Multiplicity 5.4 5.4 5.4


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-4.420 0.0640 0.0720 0.0310 0.996 97.3 5.4
4.420-3.510 0.0870 0.0980 0.0430 0.989 94.4 5.2
3.510-3.060 0.1180 0.1310 0.0570 0.983 94.5 5.4
3.060-2.780 0.1720 0.1900 0.0800 0.975 95.7 5.4
2.780-2.580 0.2370 0.2620 0.1100 0.960 97.5 5.4
2.580-2.430 0.3160 0.3490 0.1460 0.948 98.5 5.4
2.430-2.310 0.3750 0.4150 0.1730 0.920 99.0 5.4
2.310-2.210 0.5170 0.5710 0.2380 0.868 99.2 5.4
2.210-2.120 0.6120 0.6760 0.2820 0.803 99.4 5.4
2.120-2.050 0.8450 0.9340 0.3890 0.707 99.6 5.4