Data quality metrics extracted from 4x3r.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": "c50c77472c3707ff016f44725be4236f",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 101.710,
    "b": 130.163,
    "c": 159.536,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91800],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.4,1.860],
    "number_observations": 397397,
    "number_observations_unique": 88586,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.115
      },
      {
        "type": "R(meas)",
        "value": 0.131
      },
      {
        "type": "I/SigI",
        "value": 7.980
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 4.49
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.970,1.860],
      "number_observations": 61019,
      "number_observations_unique": 14036,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.672
        },
        {
          "type": "R(meas)",
          "value": 0.767
        },
        {
          "type": "I/SigI",
          "value": 1.930
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 4.34
        }
      ]
    },
    {
      "resolution_limits": [2.110,1.970],
      "number_observations": 55370,
      "number_observations_unique": 13312,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.428
        },
        {
          "type": "R(meas)",
          "value": 0.493
        },
        {
          "type": "I/SigI",
          "value": 2.910
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.110],
      "number_observations": 57867,
      "number_observations_unique": 12505,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.273
        },
        {
          "type": "R(meas)",
          "value": 0.309
        },
        {
          "type": "I/SigI",
          "value": 4.740
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.270],
      "number_observations": 54980,
      "number_observations_unique": 11540,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "R(meas)",
          "value": 0.212
        },
        {
          "type": "I/SigI",
          "value": 6.790
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.490],
      "number_observations": 49199,
      "number_observations_unique": 10447,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "R(meas)",
          "value": 0.158
        },
        {
          "type": "I/SigI",
          "value": 8.960
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.210,2.780],
      "number_observations": 41729,
      "number_observations_unique": 9248,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.116
        },
        {
          "type": "I/SigI",
          "value": 12.090
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.930,3.210],
      "number_observations": 32730,
      "number_observations_unique": 7837,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 15.030
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [5.540,3.930],
      "number_observations": 28391,
      "number_observations_unique": 6130,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 18.510
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [45.4,5.540],
      "number_observations": 16112,
      "number_observations_unique": 3531,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 18.850
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 45.400 45.400 2.110
High resolution limit [Å] 1.860 5.540 1.970
R(merge) 0.1150 0.0790 0.4280
R(meas) 0.1310 0.0900 0.4930
Completeness [%] 99.5 98.5 99.6
Multiplicity 4.5 - -


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

Resolution [Å] R(merge) R(meas) Completeness [%] Multiplicity
45.400-5.540 0.0790 0.0900 98.5 -
5.540-3.930 0.0740 0.0840 99.3 -
3.930-3.210 0.0780 0.0900 99.4 -
3.210-2.780 0.1010 0.1160 99.8 -
2.780-2.490 0.1390 0.1580 99.9 -
2.490-2.270 0.1870 0.2120 99.9 -
2.270-2.110 0.2730 0.3090 99.9 -
2.110-1.970 0.4280 0.4930 99.6 -
1.970-1.860 0.6720 0.7670 98.4 4.3