Data quality metrics extracted from 3wva.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": "07413ecfd44242bc5b2f821342e044be",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.01,
    "b": 72.73,
    "c": 45.63,
    "alpha": 90.00,
    "beta": 102.61,
    "gamma": 90.00
  },
  "wavelengths": [0.97200,0.97910,0.97980],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.150],
    "number_observations_unique": 57849,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.044
      },
      {
        "type": "I/SigI",
        "value": 12.840
      },
      {
        "type": "Completeness",
        "value": 96.300
      },
      {
        "type": "Redundancy",
        "value": 3.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.250,1.150],
      "number_observations": 51075,
      "number_observations_unique": 19732,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.376
        },
        {
          "type": "R(meas)",
          "value": 0.467
        },
        {
          "type": "I/SigI",
          "value": 2.990
        },
        {
          "type": "Completeness",
          "value": 85.400
        }
      ]
    },
    {
      "resolution_limits": [1.400,1.250],
      "number_observations": 70496,
      "number_observations_unique": 23357,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.208
        },
        {
          "type": "R(meas)",
          "value": 0.254
        },
        {
          "type": "I/SigI",
          "value": 5.870
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [1.600,1.400],
      "number_observations": 59498,
      "number_observations_unique": 19087,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.123
        },
        {
          "type": "I/SigI",
          "value": 10.920
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.600],
      "number_observations": 55382,
      "number_observations_unique": 17313,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 17.520
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.500,1.950],
      "number_observations": 36374,
      "number_observations_unique": 11250,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 25.800
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.500],
      "number_observations": 14694,
      "number_observations_unique": 4831,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 27.490
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.100],
      "number_observations": 9942,
      "number_observations_unique": 3032,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 31.900
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [6.000,4.100],
      "number_observations": 4614,
      "number_observations_unique": 1564,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 28.810
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    },
    {
      "resolution_limits": [8.000,6.000],
      "number_observations": 1438,
      "number_observations_unique": 443,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 30.210
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [12.000,8.000],
      "number_observations": 762,
      "number_observations_unique": 233,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 30.340
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [50,12.000],
      "number_observations": 290,
      "number_observations_unique": 96,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 28.590
        },
        {
          "type": "Completeness",
          "value": 93.200
        }
      ]
    }
  ]

}
  

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


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