Data quality metrics extracted from 4p31.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": "f1f7420dca8c21484a6c598d6fbec98a",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 192.60,
    "b": 35.88,
    "c": 64.34,
    "alpha": 90.00,
    "beta": 95.83,
    "gamma": 90.00
  },
  "wavelengths": [0.97917],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [95.802,2.050],
    "number_observations": 90833,
    "number_observations_unique": 27803,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.074
      },
      {
        "type": "R(meas)",
        "value": 0.120
      },
      {
        "type": "R(pim)",
        "value": 0.065
      },
      {
        "type": "I/SigI",
        "value": 8.700
      },
      {
        "type": "Completeness",
        "value": 99.200
      },
      {
        "type": "Redundancy",
        "value": 3.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.160,2.050],
      "number_observations": 12762,
      "number_observations_unique": 3978,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.498
        },
        {
          "type": "R(pim)",
          "value": 0.398
        },
        {
          "type": "I/SigI",
          "value": 1.200
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 3.200
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.160],
      "number_observations": 12377,
      "number_observations_unique": 3771,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.312
        },
        {
          "type": "R(pim)",
          "value": 0.248
        },
        {
          "type": "I/SigI",
          "value": 2.000
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.290],
      "number_observations": 11863,
      "number_observations_unique": 3566,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "R(pim)",
          "value": 0.170
        },
        {
          "type": "I/SigI",
          "value": 3.100
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.450],
      "number_observations": 11164,
      "number_observations_unique": 3340,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "R(pim)",
          "value": 0.120
        },
        {
          "type": "I/SigI",
          "value": 4.600
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.650],
      "number_observations": 10349,
      "number_observations_unique": 3097,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "R(pim)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 7.000
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [3.240,2.900],
      "number_observations": 9346,
      "number_observations_unique": 2828,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(pim)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 10.500
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [3.740,3.240],
      "number_observations": 8201,
      "number_observations_unique": 2480,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 13.300
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [4.580,3.740],
      "number_observations": 6787,
      "number_observations_unique": 2141,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 13.100
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.200
        }
      ]
    },
    {
      "resolution_limits": [6.480,4.580],
      "number_observations": 4959,
      "number_observations_unique": 1653,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(pim)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 12.200
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [32.004,6.480],
      "number_observations": 3025,
      "number_observations_unique": 949,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 19.400
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.200
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 95.802 32.004 2.290
High resolution limit [Å] 2.050 6.480 2.160
R(merge) 0.0740 0.0260 0.3120
R(meas) 0.1200 - -
R(pim) 0.0650 0.0350 0.2480
Completeness [%] 99.2 98.8 98.7
Multiplicity 3.3 3.2 3.3


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

Resolution [Å] R(merge) R(pim) Completeness [%] Multiplicity
32.004-6.480 0.0260 0.0350 98.8 3.2
6.480-4.580 0.0440 0.0470 99.6 3.0
4.580-3.740 0.0410 0.0380 99.9 3.2
3.740-3.240 0.0420 0.0390 99.8 3.3
3.240-2.900 0.0650 0.0570 99.8 3.3
2.900-2.650 0.0970 0.0810 99.6 3.3
2.650-2.450 0.1460 0.1200 99.5 3.3
2.450-2.290 0.2110 0.1700 99.2 3.3
2.290-2.160 0.3120 0.2480 98.7 3.3
2.160-2.050 0.4980 0.3980 97.8 3.2