Data quality metrics extracted from 4p33.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": "2f7f5d84ed0ab4075cde5df5e8953ecc",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 66.62,
    "b": 138.36,
    "c": 101.28,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.07500],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [69.180,1.650],
    "number_observations": 442034,
    "number_observations_unique": 56025,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.139
      },
      {
        "type": "R(meas)",
        "value": 0.149
      },
      {
        "type": "R(pim)",
        "value": 0.053
      },
      {
        "type": "I/SigI",
        "value": 9.200
      },
      {
        "type": "Completeness",
        "value": 99.200
      },
      {
        "type": "Redundancy",
        "value": 7.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.740,1.650],
      "number_observations": 64450,
      "number_observations_unique": 8057,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.806
        },
        {
          "type": "R(pim)",
          "value": 0.299
        },
        {
          "type": "I/SigI",
          "value": 0.900
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 8.000
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.740],
      "number_observations": 61464,
      "number_observations_unique": 7630,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.502
        },
        {
          "type": "R(pim)",
          "value": 0.186
        },
        {
          "type": "I/SigI",
          "value": 1.500
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.840],
      "number_observations": 57888,
      "number_observations_unique": 7205,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.307
        },
        {
          "type": "R(pim)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 2.300
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 8.000
        }
      ]
    },
    {
      "resolution_limits": [2.130,1.970],
      "number_observations": 54152,
      "number_observations_unique": 6742,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.210
        },
        {
          "type": "R(pim)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 3.300
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 8.000
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.130],
      "number_observations": 49662,
      "number_observations_unique": 6230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "R(pim)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 3.800
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 8.000
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.330],
      "number_observations": 44735,
      "number_observations_unique": 5656,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "R(pim)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 4.200
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 7.900
        }
      ]
    },
    {
      "resolution_limits": [3.010,2.610],
      "number_observations": 39189,
      "number_observations_unique": 5026,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "R(pim)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 4.500
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.800
        }
      ]
    },
    {
      "resolution_limits": [3.690,3.010],
      "number_observations": 32506,
      "number_observations_unique": 4303,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 4.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [5.220,3.690],
      "number_observations": 24155,
      "number_observations_unique": 3325,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 4.600
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [40.862,5.220],
      "number_observations": 13833,
      "number_observations_unique": 1851,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 4.500
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 7.500
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 69.180 40.862 1.840
High resolution limit [Å] 1.650 5.220 1.740
R(merge) 0.1390 0.1100 0.5020
R(meas) 0.1490 - -
R(pim) 0.0530 0.0430 0.1860
Completeness [%] 99.2 95.7 98.8
Multiplicity 7.9 7.5 8.1


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

Resolution [Å] R(merge) R(pim) Completeness [%] Multiplicity
40.862-5.220 0.1100 0.0430 95.7 7.5
5.220-3.690 0.1070 0.0420 99.4 7.3
3.690-3.010 0.1140 0.0440 100.0 7.6
3.010-2.610 0.1200 0.0450 99.9 7.8
2.610-2.330 0.1390 0.0520 99.7 7.9
2.330-2.130 0.1590 0.0590 99.6 8.0
2.130-1.970 0.2100 0.0780 99.3 8.0
1.970-1.840 0.3070 0.1140 99.2 8.0
1.840-1.740 0.5020 0.1860 98.8 8.1
1.740-1.650 0.8060 0.2990 98.5 8.0