Data quality metrics extracted from 3srv.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": "d6136ac5e1f4aed7d958f5c9c787e0b5",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 40.124,
    "b": 42.316,
    "c": 87.621,
    "alpha": 99.68,
    "beta": 90.16,
    "gamma": 100.19
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.470,1.950],
    "number_observations_unique": 38589,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.052
      },
      {
        "type": "I/SigI",
        "value": 11.100
      },
      {
        "type": "Completeness",
        "value": 94.700
      },
      {
        "type": "Redundancy",
        "value": 1.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.060,1.950],
      "number_observations": 10756,
      "number_observations_unique": 5634,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.402
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 94.700
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.060],
      "number_observations": 10235,
      "number_observations_unique": 5369,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.256
        },
        {
          "type": "I/SigI",
          "value": 2.700
        },
        {
          "type": "Completeness",
          "value": 95.100
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.180],
      "number_observations": 9576,
      "number_observations_unique": 5044,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
        },
        {
          "type": "I/SigI",
          "value": 4.200
        },
        {
          "type": "Completeness",
          "value": 95.200
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.330],
      "number_observations": 8957,
      "number_observations_unique": 4719,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 6.400
        },
        {
          "type": "Completeness",
          "value": 95.100
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.520],
      "number_observations": 8044,
      "number_observations_unique": 4277,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 9.700
        },
        {
          "type": "Completeness",
          "value": 95.200
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.760],
      "number_observations": 7356,
      "number_observations_unique": 3887,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 13.400
        },
        {
          "type": "Completeness",
          "value": 94.600
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.080],
      "number_observations": 6260,
      "number_observations_unique": 3397,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 17.100
        },
        {
          "type": "Completeness",
          "value": 94.300
        },
        {
          "type": "Redundancy",
          "value": 1.800
        }
      ]
    },
    {
      "resolution_limits": [4.360,3.560],
      "number_observations": 5001,
      "number_observations_unique": 2784,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 21.100
        },
        {
          "type": "Completeness",
          "value": 91.000
        },
        {
          "type": "Redundancy",
          "value": 1.800
        }
      ]
    },
    {
      "resolution_limits": [6.170,4.360],
      "number_observations": 4491,
      "number_observations_unique": 2297,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 24.800
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [39.470,6.170],
      "number_observations": 2278,
      "number_observations_unique": 1181,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 23.500
        },
        {
          "type": "Completeness",
          "value": 91.000
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    }
  ]

}
  

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


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