Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 3r2c.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": "00091a7ffc36007bdf7b4521b70c4b3b",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 40.530,
    "b": 113.008,
    "c": 65.763,
    "alpha": 90.00,
    "beta": 102.87,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.000,1.900],
    "number_observations_unique": 42602,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.102
      },
      {
        "type": "I/SigI",
        "value": 8.400
      },
      {
        "type": "Completeness",
        "value": 94.200
      },
      {
        "type": "Redundancy",
        "value": 5.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.970,1.900],
      "number_observations_unique": 3354,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.520
        },
        {
          "type": "Completeness",
          "value": 74.500
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [2.050,1.970],
      "number_observations_unique": 3838,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.537
        },
        {
          "type": "Completeness",
          "value": 85.100
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.050],
      "number_observations_unique": 4163,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.447
        },
        {
          "type": "Completeness",
          "value": 92.200
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.140],
      "number_observations_unique": 4361,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.355
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.250],
      "number_observations_unique": 4401,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.288
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 5.500
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.390],
      "number_observations_unique": 4418,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.223
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.580],
      "number_observations_unique": 4499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 6.000
        }
      ]
    },
    {
      "resolution_limits": [3.250,2.840],
      "number_observations_unique": 4468,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    },
    {
      "resolution_limits": [4.090,3.250],
      "number_observations_unique": 4528,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 5.800
        }
      ]
    },
    {
      "resolution_limits": [40.000,4.090],
      "number_observations_unique": 4572,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 5.600
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	40.000	40.000	2.050
High resolution limit [Å]	1.900	4.090	1.970
R(merge)	0.1020	0.0470	0.5370
Completeness [%]	94.2	99.5	85.1
Multiplicity	5.0	5.6	3.4

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
40.000	-	4.090	0.0470	99.5	5.6
4.090	-	3.250	0.0640	99.3	5.8
3.250	-	2.840	0.1110	99.1	5.9
2.840	-	2.580	0.1620	99.1	6.0
2.580	-	2.390	0.2230	98.6	5.9
2.390	-	2.250	0.2880	97.9	5.5
2.250	-	2.140	0.3550	96.5	4.7
2.140	-	2.050	0.4470	92.2	4.0
2.050	-	1.970	0.5370	85.1	3.4
1.970	-	1.900	0.5200	74.5	2.8