Data quality metrics extracted from 4x4p.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": "88d202dda6c9586bed5502f2c252769e",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 58.108,
    "b": 58.112,
    "c": 217.806,
    "alpha": 85.20,
    "beta": 87.98,
    "gamma": 89.81
  },
  "wavelengths": [1.10000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.576,3.000],
    "number_observations": 107845,
    "number_observations_unique": 53506,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.081
      },
      {
        "type": "R(meas)",
        "value": 0.109
      },
      {
        "type": "R(pim)",
        "value": 0.073
      },
      {
        "type": "I/SigI",
        "value": 9.100
      },
      {
        "type": "Completeness",
        "value": 94.100
      },
      {
        "type": "Redundancy",
        "value": 2.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.160,3.000],
      "number_observations": 16462,
      "number_observations_unique": 8090,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.348
        },
        {
          "type": "R(pim)",
          "value": 0.317
        },
        {
          "type": "I/SigI",
          "value": 2.200
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.160],
      "number_observations": 15046,
      "number_observations_unique": 7452,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.226
        },
        {
          "type": "R(pim)",
          "value": 0.207
        },
        {
          "type": "I/SigI",
          "value": 3.300
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.350],
      "number_observations": 14343,
      "number_observations_unique": 7019,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "R(pim)",
          "value": 0.138
        },
        {
          "type": "I/SigI",
          "value": 4.900
        },
        {
          "type": "Completeness",
          "value": 94.300
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.590],
      "number_observations": 12974,
      "number_observations_unique": 6453,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "R(pim)",
          "value": 0.095
        },
        {
          "type": "I/SigI",
          "value": 7.100
        },
        {
          "type": "Completeness",
          "value": 93.600
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [4.240,3.870],
      "number_observations": 11510,
      "number_observations_unique": 5749,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(pim)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 9.500
        },
        {
          "type": "Completeness",
          "value": 92.300
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [4.740,4.240],
      "number_observations": 10500,
      "number_observations_unique": 5232,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 12.900
        },
        {
          "type": "Completeness",
          "value": 91.300
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [5.480,4.740],
      "number_observations": 9461,
      "number_observations_unique": 4727,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(pim)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 13.500
        },
        {
          "type": "Completeness",
          "value": 93.200
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [6.710,5.480],
      "number_observations": 8141,
      "number_observations_unique": 4001,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 13.200
        },
        {
          "type": "Completeness",
          "value": 94.600
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [9.490,6.710],
      "number_observations": 6153,
      "number_observations_unique": 3137,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 18.200
        },
        {
          "type": "Completeness",
          "value": 94.600
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [29.576,9.490],
      "number_observations": 3255,
      "number_observations_unique": 1646,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 22.900
        },
        {
          "type": "Completeness",
          "value": 91.800
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 29.576 29.576 3.350
High resolution limit [Å] 3.000 9.490 3.160
R(merge) 0.0810 0.0260 0.2260
R(meas) 0.1090 - -
R(pim) 0.0730 0.0230 0.2070
Completeness [%] 94.1 91.8 96.0
Multiplicity 2.0 2.0 2.0


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

Resolution [Å] R(merge) R(pim) Completeness [%] Multiplicity
29.576-9.490 0.0260 0.0230 91.8 2.0
9.490-6.710 0.0360 0.0330 94.6 2.0
6.710-5.480 0.0560 0.0500 94.6 2.0
5.480-4.740 0.0530 0.0480 93.2 2.0
4.740-4.240 0.0570 0.0510 91.3 2.0
4.240-3.870 0.0780 0.0710 92.3 2.0
3.870-3.590 0.1040 0.0950 93.6 2.0
3.590-3.350 0.1530 0.1380 94.3 2.0
3.350-3.160 0.2260 0.2070 96.0 2.0
3.160-3.000 0.3480 0.3170 96.4 2.0