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

Data quality metrics extracted from 4rt2.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": "5aeb4763328ca3472be7d6d33171ca6d",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 50.587,
    "b": 79.409,
    "c": 55.315,
    "alpha": 90.00,
    "beta": 107.27,
    "gamma": 90.00
  },
  "wavelengths": [1.54108],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.920],
    "number_observations_unique": 30067,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.084
      },
      {
        "type": "I/SigI",
        "value": 13.800
      },
      {
        "type": "Completeness",
        "value": 94.000
      },
      {
        "type": "Redundancy",
        "value": 3.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.990,1.920],
      "number_observations_unique": 2142,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.493
        },
        {
          "type": "Completeness",
          "value": 67.400
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [2.070,1.990],
      "number_observations_unique": 2903,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.369
        },
        {
          "type": "Completeness",
          "value": 91.800
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.070],
      "number_observations_unique": 3077,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.263
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [2.280,2.160],
      "number_observations_unique": 3067,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.221
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.280],
      "number_observations_unique": 3136,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.420],
      "number_observations_unique": 3090,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.610],
      "number_observations_unique": 3128,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [3.280,2.870],
      "number_observations_unique": 3155,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [4.140,3.280],
      "number_observations_unique": 3165,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.140],
      "number_observations_unique": 3204,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	1.920	4.140	1.990
R(merge)	0.0840	0.0470	0.3690
Completeness [%]	94.0	97.9	91.8
Multiplicity	3.6	3.6	3.1

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	4.140	0.0470	97.9	3.6
4.140	-	3.280	0.0600	98.4	3.7
3.280	-	2.870	0.0850	98.7	3.7
2.870	-	2.610	0.1220	98.0	3.6
2.610	-	2.420	0.1580	97.7	3.7
2.420	-	2.280	0.1860	97.4	3.7
2.280	-	2.160	0.2210	96.6	3.7
2.160	-	2.070	0.2630	96.2	3.7
2.070	-	1.990	0.3690	91.8	3.1
1.990	-	1.920	0.4930	67.4	2.8